(2E)-3-[5-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 279752
• Molecular Formular: C13H10BrNO3S
• Molecular Mass: 340.1924
• Monoisotopic Mass: 338.95647619
• SMILES: n1c(csc1)COc1c(/C=C/C(=O)O)cc(cc1)Br
• Canonical SMILES: OC(=O)/C=C/c1cc(Br)ccc1OCc1cscn1
• InChI: InChI=1S/C13H10BrNO3S/c14-10-2-3-12(9(5-10)1-4-13(16)17)18-6-11-7-19-8-15-11/h1-5,7-8H,6H2,(H,16,17)/b4-1+
• InChIKey: CGNXDYXPCDKBEL-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD08444855
• PubChem SID: 164335662
• PubChem CID: 16228292

CALCULATED PROPERTIES

• Acid pKa: 2.936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58328617
• LogD (pH = 7.4): -0.2809986
• Log P: 2.9499846
• Molar Refractivity: 76.4447 cm^3
• Polarizability: 29.011822 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.273

Product Information

• Purity: 95%